1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H19F3N6O — CID 86342145

IUPAC1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C20H19F3N6O/c1-11(2)8-29-19-16(18(24)25-10-26-19)17(28-29)13-3-5-14-12(7-13)4-6-15(27-14)30-9-20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26)
InChIKeyNTSFCRQMHYOHIV-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.22
Rot. Bonds5

About 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 86342145) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID86342145
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21
InChIInChI=1S/C20H19F3N6O/c1-11(2)8-29-19-16(18(24)25-10-26-19)17(28-29)13-3-5-14-12(7-13)4-6-15(27-14)30-9-20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26)
InChIKeyNTSFCRQMHYOHIV-UHFFFAOYSA-N
XLogP4.22
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 86342145) is 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21.
What is the InChIKey of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NTSFCRQMHYOHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-11(2)8-29-19-16(18(24)25-10-26-19)17(28-29)13-3-5-14-12(7-13)4-6-15(27-14)30-9-20(21,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 416.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 86342145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).